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diff --git a/docs/introduction.rst b/docs/introduction.rst new file mode 100644 index 0000000..7c41d88 --- /dev/null +++ b/docs/introduction.rst @@ -0,0 +1,35 @@ +Introduction +************ + +This package provides a mechanism to describe the generation of a +theoretical model (for example, via comparative or homology model) +a set of Python objects. This includes, if applicable + + - the templates(s) used for the modeling; + - the alignment between the template(s) and target sequence; + - the protocol used to generate models, such as template search, modeling, + and model selection; + - the actual coordinates of output models; + - grouping of multiple models; + - quality scores for models and/or alignments. + +Once created, this set of Python objects can be written to an mmCIF file +that is compliant with the +`ModelCIF extension <https://github.com/ihmwg/ModelCIF>`_ +to the `PDBx/mmCIF dictionary <http://mmcif.wwpdb.org/>`_, +suitable for deposition in a repository such as +`ModelArchive <https://modelarchive.org/>`_. The files can be viewed in any +regular PDBx mmCIF viewer, such as +`UCSF ChimeraX <https://www.cgl.ucsf.edu/chimerax/>`_ (although most viewers +to date will only show the model coordinates, not the ModelCIF-specific +metadata). + +This package leverages functionality provided by the +`python-ihm <https://github.com/ihmwg/python-ihm>`_ package, which functions +similarly, building a Python hierarchy and then reading/writing mmCIF files. +(However, python-ihm is used for integrative models, and reads or writes files +compliant with the `integrative/hybrid modeling <https://mmcif.wwpdb.org/dictionaries/mmcif_ihm.dic/Index/>`_ extension dictionary.) +In particular, many python-ihm classes and modules are used in this library, +for example the :class:`ihm.Grant` and :class:`ihm.Citation` classes for +handling grant or citation information, or the :mod:`ihm.dictionary` module +for validating files against the mmCIF dictionary itself. |
